(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one

C16H20N4O3 — CID 136588009

IUPAC(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)c1noc2ncc(C(=O)N3CCCNC(=O)[C@@H]3C)cc12
InChIInChI=1S/C16H20N4O3/c1-9(2)13-12-7-11(8-18-15(12)23-19-13)16(22)20-6-4-5-17-14(21)10(20)3/h7-10H,4-6H2,1-3H3,(H,17,21)/t10-/m0/s1
InChIKeyKBLMBUDGISWFAW-JTQLQIEISA-N
MW316.36 g/mol
LogP1.70
Rot. Bonds2

About (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one

(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one (PubChem CID 136588009) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one
PubChem CID136588009
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)c1noc2ncc(C(=O)N3CCCNC(=O)[C@@H]3C)cc12
InChIInChI=1S/C16H20N4O3/c1-9(2)13-12-7-11(8-18-15(12)23-19-13)16(22)20-6-4-5-17-14(21)10(20)3/h7-10H,4-6H2,1-3H3,(H,17,21)/t10-/m0/s1
InChIKeyKBLMBUDGISWFAW-JTQLQIEISA-N
XLogP1.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-methyl-1,4-diazepan-2-one
CID 124620944
(2-ethyl-4-phenylpiperazin-1-yl)-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 126778375
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone;hydrochloride
CID 119631996
[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 154860298
(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345489
[4-[(R)-(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 99805993
N-(3-methylbutan-2-yl)-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 42931383
N-[(2R)-3-methylbutan-2-yl]-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 30137551
[(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methylpiperazin-1-yl]-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone
CID 164638325
2-methyl-1-(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 79372237
3-propan-2-yl-N-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
CID 99701439
4-(2-fluoropyridine-4-carbonyl)-3-methylpiperazin-2-one
CID 55219534

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one (CID 136588009) is (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one is CC(C)c1noc2ncc(C(=O)N3CCCNC(=O)[C@@H]3C)cc12.
What is the InChIKey of (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one?
The InChIKey is KBLMBUDGISWFAW-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9(2)13-12-7-11(8-18-15(12)23-19-13)16(22)20-6-4-5-17-14(21)10(20)3/h7-10H,4-6H2,1-3H3,(H,17,21)/t10-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one?
(3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one has a molecular weight of 316.36 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 136588009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).